BioLiP

PDB

BioLiP

PDB CCD ID:

B00

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O

InChI:

InChI=1S/C14H15N3O/c1-17-13(18)8-12(16-14(17)15)11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H2,15,16)/t10-,11-/m0/s1

InChIKey:

VTVXXFGROBMFAL-QWRGUYRKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccccc3)N
OpenEye OEToolkits 1.7.6	CN1C(=O)C=C(N=C1N)C2CC2c3ccccc3
OpenEye OEToolkits 1.7.6	CN1C(=O)C=C(N=C1N)[C@H]2C[C@H]2c3ccccc3
CACTVS 3.370	CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccccc3)N
ACDLabs 12.01	O=C1C=C(N=C(N)N1C)C3CC3c2ccccc2

Name:

2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one

ChEMBL:

CHEMBL2169926

ZINC:

ZINC000095553844

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).